ACCESSION: MSBNK-Eawag-EQ360301
RECORD_TITLE: Picolinafen; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3603

CH$NAME: Picolinafen
CH$NAME: N-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₁₂F₄N₂O₂
CH$EXACT_MASS: 376.08349
CH$SMILES: C1=CC(=CC(=C1)OC2=CC=CC(=N2)C(=O)NC3=CC=C(C=C3)F)C(F)(F)F
CH$IUPAC: InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26)
CH$LINK: CAS 137641-05-5
CH$LINK: PUBCHEM CID:3294375
CH$LINK: INCHIKEY CWKFPEBMTGKLKX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2542991
CH$LINK: COMPTOX DTXSID8044339

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 279.1583
MS$FOCUSED_ION: PRECURSOR_M/Z 377.0908
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-004i-0009000000-18b69a832b0ab529c18d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  149.0233 C8H5O3+ 2 149.0233 0.06
  238.0455 C15H6F2N+ 1 238.0463 -3.16
  256.0579 C12H9F3NO2+ 2 256.058 -0.27
  284.0528 C16H8F2NO2+ 1 284.0518 3.55
  337.0778 C19H11F2N2O2+ 1 337.0783 -1.54
  357.0844 C19H12F3N2O2+ 1 357.0845 -0.33
  359.0799 C19H11F4N2O+ 1 359.0802 -0.81
  377.0904 C19H13F4N2O2+ 1 377.0908 -1.03
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  149.0233 72214.2 1
  238.0455 404318.1 10
  256.0579 330438.9 8
  284.0528 2000784.1 50
  337.0778 228624.2 5
  357.0844 889483.8 22
  359.0799 2403858 61
  377.0904 39335236 999
//